2020-04-30 15:20:39 +02:00
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# Molecule : Nitromethyl
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# Comment :
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# code :
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2020-09-09 13:31:44 +02:00
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# method : TBE,aug-cc-pVTZ
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2020-08-31 09:47:12 +02:00
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# geom : CC3,aug-cc-pVTZ
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2020-09-20 17:53:58 +02:00
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# set : QUEST#4,0
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2020-04-30 15:20:39 +02:00
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2020-09-22 10:05:05 +02:00
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
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2020-04-30 15:20:39 +02:00
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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2020-06-05 16:09:47 +02:00
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1 2 B_1 1 2 B_2 _ 2.05 _ _ false
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1 2 B_1 1 2 A_2 _ 2.38 _ _ false
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1 2 B_1 1 2 A_1 _ 2.56 _ _ false
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1 2 B_1 2 2 B_1 _ 5.35 _ _ false
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